bis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane

C79H126N8O12 — CID 159626448

IUPACbis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane
SMILESC.C.C.C.COc1nc(C)nc2c1CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3.Cc1nc2c(c(=O)[nH]1)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3.Cc1nc2c(c(=O)n1C)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3.Cc1nc2c(c(=O)n1C)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3
InChIInChI=1S/3C19H28N2O3.C18H26N2O3.4CH4/c1-12-20-15-13(16(21-12)22-5)6-7-14-17(2,3)19(23-10-11-24-19)9-8-18(14,15)4;2*1-12-20-15-13(16(22)21(12)5)6-7-14-17(2,3)19(23-10-11-24-19)9-8-18(14,15)4;1-11-19-14-12(15(21)20-11)5-6-13-16(2,3)18(22-9-10-23-18)8-7-17(13,14)4;;;;/h3*14H,6-11H2,1-5H3;13H,5-10H2,1-4H3,(H,19,20,21);4*1H4/t3*14-,18-;13-,17-;;;;/m0000..../s1
InChIKeyMOOBOASQDIVQGQ-HHKXZHTHSA-N
MW1379.92 g/mol
LogP13.13
Rot. Bonds1

About bis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane

bis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane (PubChem CID 159626448) has the molecular formula C79H126N8O12 and a molecular weight of 1379.92 g/mol. Its IUPAC name is bis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane.

Molecular Properties

Compound Namebis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane
PubChem CID159626448
Molecular FormulaC79H126N8O12
Molecular Weight1379.92 g/mol
Exact Mass1378.95
IUPAC Namebis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane
SMILESC.C.C.C.COc1nc(C)nc2c1CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3.Cc1nc2c(c(=O)[nH]1)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3.Cc1nc2c(c(=O)n1C)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3.Cc1nc2c(c(=O)n1C)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3
InChIInChI=1S/3C19H28N2O3.C18H26N2O3.4CH4/c1-12-20-15-13(16(21-12)22-5)6-7-14-17(2,3)19(23-10-11-24-19)9-8-18(14,15)4;2*1-12-20-15-13(16(22)21(12)5)6-7-14-17(2,3)19(23-10-11-24-19)9-8-18(14,15)4;1-11-19-14-12(15(21)20-11)5-6-13-16(2,3)18(22-9-10-23-18)8-7-17(13,14)4;;;;/h3*14H,6-11H2,1-5H3;13H,5-10H2,1-4H3,(H,19,20,21);4*1H4/t3*14-,18-;13-,17-;;;;/m0000..../s1
InChIKeyMOOBOASQDIVQGQ-HHKXZHTHSA-N
XLogP13.13
TPSA224.38 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds1
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.92
LogP ≤ 513.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze bis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane with MolForge

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Related Compounds

(2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one
CID 154967058
(5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one
CID 163818160
(6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a-dihydro-5H-benzo[h]quinazoline-4,8-dione
CID 88858906
bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]
CID 158352014
(5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione;(5'aR,9'aS)-2',3'a,6',6',9'a-pentamethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-one;(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]
CID 158771292
(6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 163877885
(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde
CID 88858959
2,7,7-trimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one
CID 172576459
(10aR)-2,10a-dimethyl-7-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-4-one
CID 136816064
(6aS,7S,10aS)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione;(6'aS,7'S,10'aS)-7',10'a-dimethyl-2'-sulfanylidenespiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline]-4'-one;(6aS,7S,10aS)-2-chloro-4-methoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dichloro-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;methane
CID 160844008
(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 88858849
3-[2-[(10aR)-2,10a-dimethyl-4-oxo-5,6,6a,8,9,10-hexahydro-3H-pyrido[2,3-h]quinazolin-7-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 136816066

Frequently Asked Questions

What is the IUPAC name of bis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane?
The IUPAC name of bis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane (CID 159626448) is bis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane.
What is the SMILES notation for bis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane?
The canonical SMILES for bis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane is C.C.C.C.COc1nc(C)nc2c1CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3.Cc1nc2c(c(=O)[nH]1)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3.Cc1nc2c(c(=O)n1C)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3.Cc1nc2c(c(=O)n1C)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3.
What is the InChIKey of bis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane?
The InChIKey is MOOBOASQDIVQGQ-HHKXZHTHSA-N. The full InChI is InChI=1S/3C19H28N2O3.C18H26N2O3.4CH4/c1-12-20-15-13(16(21-12)22-5)6-7-14-17(2,3)19(23-10-11-24-19)9-8-18(14,15)4;2*1-12-20-15-13(16(22)21(12)5)6-7-14-17(2,3)19(23-10-11-24-19)9-8-18(14,15)4;1-11-19-14-12(15(21)20-11)5-6-13-16(2,3)18(22-9-10-23-18)8-7-17(13,14)4;;;;/h3*14H,6-11H2,1-5H3;13H,5-10H2,1-4H3,(H,19,20,21);4*1H4/t3*14-,18-;13-,17-;;;;/m0000..../s1.
What are the key properties of bis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane?
bis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane has a molecular weight of 1379.92 g/mol, XLogP of 13.13, 1 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane is sourced from PubChem (CID 159626448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).